NPASS drugs

Drug Information

Drug ID:	NPD2494
Drug Name:	Oxymorphone
Molecular Formula:	C17H19NO4
Canonical SMILES:	O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O)O
Standard InCHI:	InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1
Standard InCHIKey:	UQCNKQCJZOAFTQ-ISWURRPUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD2494

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	230
0.1-0.2	1055
0.2-0.3	2455
0.3-0.4	6750
0.4-0.5	6505
0.5-0.6	4948
0.6-0.7	8082
0.7-0.8	831
0.8-0.85	25
0.85-0.9	3
0.9-0.95	1
0.95-1	5

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9888	NPC201055
High Similarity	0.9888	NPC64576
High Similarity	0.9888	NPC254045
High Similarity	0.9888	NPC151470
High Similarity	0.9775	NPC66909
High Similarity	0.905	NPC115906
High Similarity	0.8798	NPC214629
High Similarity	0.871	NPC196231
High Similarity	0.8634	NPC298339
Intermediate Similarity	0.8497	NPC97086

Showing 1 to 10 of 200 entries

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Drug Structure

NPD2494 OpenBabel08211702172D 24 28 0 0 1 0 0 0 0 0999 V2000 -1.9189 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7345 2.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7345 -1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7345 1.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 2.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 -0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7345 0.4241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7345 1.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7345 0.4241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4690 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2034 2.9680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2447 -1.2960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7345 -0.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1818 0.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5484 3.7428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7301 -1.2722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 11 20 2 0 0 0 0 12 17 1 6 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 1 0 0 0 15 22 1 0 0 0 0 16 17 1 1 0 0 0 17 21 1 6 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004983; DAP001138
DrugBank	DB01192
ChEMBL	CHEMBL963
IUPHAR/BPS	7094
PharmaGKB	PA450748
KEGG Drug
PubChem CID	5284604
ChEBI	7865
CAS Number	76-41-5

Drug Properties

Molecular Weight	301.13
ALogP	-1.4652
MLogP	2.78
XLogP	-0.003
HDA	3
HBD	2
Rotatable Bonds	3
TPSA	70
RO5 Violation	0